Tuning the electronic and optical properties of two-dimensional diboron-porphyrin by strain engineering: A density functional theory investigation
Tipo
Artigo
Data de publicação
2024
Periódico
Chemical Physics Letters
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0
Autores
Felix I.M.
Andrade F.M.
Woellner C.F.
Galvao D.S.
Tromer R.M.
Andrade F.M.
Woellner C.F.
Galvao D.S.
Tromer R.M.
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© 2024 Elsevier B.V.We used DFT simulations to study the electronic and optical properties of a 2D crystal called 2D Diboron-Porphyrin (2DDP). Our results show that strain can tune 2DDP's electronic properties from semiconducting to metallic, depending on strain direction. The unstrained system has a 0.6 eV band gap, which increases with strain perpendicular to the B[sbnd]B bond, while parallel strain induces metallic behavior. Additionally, 2DDP's optical activity spans from infrared to ultraviolet and can be strain-tuned, highlighting its potential for electro-opto-mechanical applications.
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2-D crystals , 2d porphyrazine , Crystalline structure , Density-functional-theory , DFT , Electronic and optical properties , Microporous , Porphyrin-based crystal , Strain engineering , Two-dimensional